REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hhq_1_O DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.610 176.600 0.017 0.000 0.988 7 K CA 0.000 56.298 56.287 0.019 0.000 0.838 7 K CB 0.000 32.513 32.500 0.021 0.000 1.064 8 V N 2.151 122.072 119.914 0.012 0.000 2.350 8 V HA 0.281 4.400 4.120 -0.000 0.000 0.276 8 V C -0.417 175.672 176.094 -0.007 0.000 1.028 8 V CA -0.812 61.490 62.300 0.004 0.000 0.860 8 V CB 0.985 32.812 31.823 0.007 0.000 0.990 8 V HN 0.561 nan 8.190 nan 0.000 0.453 9 L N 6.395 127.596 121.223 -0.037 0.000 2.261 9 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 9 L C 0.087 176.921 176.870 -0.061 0.000 1.059 9 L CA 0.175 54.966 54.840 -0.081 0.000 0.816 9 L CB 0.450 42.378 42.059 -0.218 0.000 1.191 9 L HN 0.526 nan 8.230 nan 0.000 0.431 10 K N 6.364 126.762 120.400 -0.004 0.000 2.201 10 K HA 0.531 4.851 4.320 -0.000 0.000 0.278 10 K C -0.965 175.666 176.600 0.051 0.000 1.027 10 K CA -0.560 55.737 56.287 0.017 0.000 0.909 10 K CB 1.376 33.895 32.500 0.031 0.000 1.062 10 K HN 0.487 nan 8.250 nan 0.000 0.465 11 I N 2.805 123.394 120.570 0.031 0.000 2.498 11 I HA 0.207 4.376 4.170 -0.000 0.000 0.290 11 I C -0.380 175.763 176.117 0.044 0.000 1.032 11 I CA -0.514 60.822 61.300 0.060 0.000 1.073 11 I CB 1.726 39.732 38.000 0.009 0.000 1.251 11 I HN 0.661 nan 8.210 nan 0.000 0.426 12 Q N 6.400 126.232 119.800 0.054 0.000 2.331 12 Q HA 0.556 4.896 4.340 -0.000 0.000 0.267 12 Q C -1.692 174.323 176.000 0.024 0.000 1.006 12 Q CA -0.697 55.118 55.803 0.020 0.000 0.818 12 Q CB 1.969 30.706 28.738 -0.003 0.000 1.276 12 Q HN 0.592 nan 8.270 nan 0.000 0.450 13 L N 5.080 126.311 121.223 0.013 0.000 2.261 13 L HA 0.372 4.712 4.340 -0.000 0.000 0.289 13 L C 1.087 177.958 176.870 0.002 0.000 1.059 13 L CA -0.213 54.634 54.840 0.012 0.000 0.816 13 L CB 0.707 42.768 42.059 0.003 0.000 1.191 13 L HN 0.665 nan 8.230 nan 0.000 0.431 14 R N 1.016 121.518 120.500 0.004 0.000 2.200 14 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 14 R C 0.534 176.832 176.300 -0.004 0.000 1.033 14 R CA 0.505 56.601 56.100 -0.006 0.000 1.000 14 R CB 0.211 30.504 30.300 -0.011 0.000 0.906 14 R HN 0.764 nan 8.270 nan 0.000 0.462 15 S N -2.315 113.385 115.700 0.001 0.000 2.656 15 S HA 0.506 4.976 4.470 -0.000 0.000 0.273 15 S C 0.284 174.883 174.600 -0.003 0.000 1.168 15 S CA -0.474 57.726 58.200 -0.001 0.000 0.817 15 S CB 1.510 64.711 63.200 0.001 0.000 1.146 15 S HN -0.030 nan 8.310 nan 0.000 0.475 16 A N 0.693 123.510 122.820 -0.006 0.000 2.172 16 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 16 A C 1.816 179.393 177.584 -0.012 0.000 1.154 16 A CA 1.423 53.454 52.037 -0.010 0.000 0.701 16 A CB -1.040 17.954 19.000 -0.010 0.000 0.789 16 A HN 0.754 nan 8.150 nan 0.000 0.465 17 S N -0.644 115.054 115.700 -0.005 0.000 2.503 17 S HA 0.408 4.878 4.470 -0.000 0.000 0.217 17 S C 1.125 175.728 174.600 0.005 0.000 0.999 17 S CA 0.257 58.457 58.200 -0.000 0.000 0.914 17 S CB -0.136 63.069 63.200 0.007 0.000 0.782 17 S HN 0.732 nan 8.310 nan 0.000 0.520 18 A N 1.746 124.571 122.820 0.008 0.000 2.445 18 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 18 A C 0.199 177.772 177.584 -0.018 0.000 1.075 18 A CA 0.258 52.306 52.037 0.018 0.000 0.777 18 A CB 0.141 19.157 19.000 0.027 0.000 1.013 18 A HN 0.232 nan 8.150 nan 0.000 0.493 19 T N 1.687 116.230 114.554 -0.019 0.000 2.792 19 T HA 0.421 4.770 4.350 -0.000 0.000 0.280 19 T C -0.161 174.518 174.700 -0.035 0.000 0.990 19 T CA -0.445 61.575 62.100 -0.134 0.000 0.960 19 T CB 1.245 69.825 68.868 -0.480 0.000 0.939 19 T HN 0.473 nan 8.240 nan 0.000 0.439 20 V N 5.968 125.851 119.914 -0.051 0.000 2.540 20 V HA 0.114 4.233 4.120 -0.000 0.000 0.297 20 V C -1.938 174.189 176.094 0.056 0.000 1.024 20 V CA -1.229 61.071 62.300 -0.000 0.000 1.105 20 V CB -0.191 31.623 31.823 -0.014 0.000 0.938 20 V HN 0.719 nan 8.190 nan 0.000 0.482 21 P HA 0.185 nan 4.420 nan 0.000 0.267 21 P C -0.178 177.265 177.300 0.238 0.000 1.209 21 P CA 0.274 63.480 63.100 0.177 0.000 0.763 21 P CB 0.325 32.025 31.700 0.001 0.000 0.816 22 T N 0.116 114.876 114.554 0.342 0.000 2.900 22 T HA 0.473 4.822 4.350 -0.000 0.000 0.295 22 T C -0.390 174.432 174.700 0.203 0.000 1.044 22 T CA -1.248 61.040 62.100 0.314 0.000 0.995 22 T CB 1.322 70.303 68.868 0.189 0.000 1.072 22 T HN 0.071 nan 8.240 nan 0.000 0.473 23 K N 1.071 121.492 120.400 0.035 0.000 2.350 23 K HA 0.368 4.687 4.320 -0.000 0.000 0.279 23 K C 1.588 178.169 176.600 -0.032 0.000 1.027 23 K CA -0.108 56.105 56.287 -0.125 0.000 0.969 23 K CB 0.507 32.842 32.500 -0.275 0.000 0.954 23 K HN 0.847 nan 8.250 nan 0.000 0.474 24 G N 1.266 110.043 108.800 -0.039 0.000 2.471 24 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.219 24 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.219 24 G C 0.202 175.091 174.900 -0.018 0.000 1.125 24 G CA 0.648 45.741 45.100 -0.012 0.000 0.775 24 G HN 0.623 nan 8.290 nan 0.000 0.548 25 S N -2.585 113.090 115.700 -0.043 0.000 2.556 25 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 25 S C 0.802 175.367 174.600 -0.058 0.000 1.135 25 S CA 0.191 58.368 58.200 -0.039 0.000 0.858 25 S CB 1.594 64.772 63.200 -0.037 0.000 1.114 25 S HN 0.582 nan 8.310 nan 0.000 0.468 26 A N 1.194 123.987 122.820 -0.044 0.000 2.032 26 A HA -0.008 4.312 4.320 -0.000 0.000 0.221 26 A C 1.913 179.455 177.584 -0.071 0.000 1.165 26 A CA 2.311 54.317 52.037 -0.051 0.000 0.645 26 A CB -1.077 17.905 19.000 -0.031 0.000 0.807 26 A HN 1.067 nan 8.150 nan 0.000 0.453 27 T N -1.301 113.212 114.554 -0.068 0.000 3.054 27 T HA 0.528 4.878 4.350 -0.000 0.000 0.255 27 T C 0.645 175.293 174.700 -0.088 0.000 1.035 27 T CA 0.559 62.618 62.100 -0.069 0.000 0.941 27 T CB -0.742 68.097 68.868 -0.047 0.000 1.026 27 T HN 0.564 nan 8.240 nan 0.000 0.533 28 A N 0.428 123.181 122.820 -0.111 0.000 2.483 28 A HA 0.679 4.999 4.320 -0.000 0.000 0.238 28 A C 1.831 179.316 177.584 -0.164 0.000 1.070 28 A CA 0.336 52.298 52.037 -0.126 0.000 0.770 28 A CB -0.024 18.895 19.000 -0.135 0.000 1.008 28 A HN 0.515 nan 8.150 nan 0.000 0.497 29 A N 2.094 124.834 122.820 -0.134 0.000 1.930 29 A HA 0.357 4.676 4.320 -0.000 0.000 0.217 29 A C 1.295 178.765 177.584 -0.189 0.000 1.175 29 A CA 1.601 53.558 52.037 -0.134 0.000 0.627 29 A CB -0.615 18.333 19.000 -0.087 0.000 0.815 29 A HN 1.587 nan 8.150 nan 0.000 0.443 30 G N -2.318 106.366 108.800 -0.193 0.000 2.453 30 G HA2 0.521 4.481 3.960 -0.000 0.000 0.323 30 G HA3 0.521 4.481 3.960 -0.000 0.000 0.323 30 G C -1.111 173.633 174.900 -0.260 0.000 1.198 30 G CA -0.636 44.358 45.100 -0.178 0.000 0.959 30 G HN 0.145 nan 8.290 nan 0.000 0.482 31 Y N 1.013 121.267 120.300 -0.076 0.000 2.359 31 Y HA 0.148 4.698 4.550 -0.000 0.000 0.334 31 Y C 0.595 176.462 175.900 -0.055 0.000 1.058 31 Y CA -0.458 57.608 58.100 -0.058 0.000 1.244 31 Y CB 0.806 39.215 38.460 -0.085 0.000 1.187 31 Y HN 0.343 nan 8.280 nan 0.000 0.510 32 D N 3.794 124.245 120.400 0.086 0.000 2.531 32 D HA 0.018 4.658 4.640 -0.000 0.000 0.239 32 D C -0.179 176.092 176.300 -0.048 0.000 1.144 32 D CA 0.688 54.648 54.000 -0.066 0.000 0.869 32 D CB 0.598 41.284 40.800 -0.189 0.000 1.160 32 D HN 0.279 nan 8.370 nan 0.000 0.484 33 I N 3.205 123.694 120.570 -0.134 0.000 2.339 33 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 33 I C -0.285 175.766 176.117 -0.110 0.000 0.994 33 I CA -0.642 60.650 61.300 -0.013 0.000 1.191 33 I CB 0.455 38.489 38.000 0.056 0.000 1.343 33 I HN 0.203 nan 8.210 nan 0.000 0.458 34 Y N 3.622 123.960 120.300 0.064 0.000 2.342 34 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 34 Y C 0.894 176.824 175.900 0.050 0.000 1.067 34 Y CA -0.855 57.276 58.100 0.053 0.000 1.128 34 Y CB 1.581 40.067 38.460 0.043 0.000 1.200 34 Y HN 0.661 nan 8.280 nan 0.000 0.464 35 A N 1.452 124.371 122.820 0.164 0.000 2.540 35 A HA 0.203 4.523 4.320 -0.000 0.000 0.239 35 A C 0.990 178.641 177.584 0.111 0.000 1.061 35 A CA 0.456 52.561 52.037 0.113 0.000 0.758 35 A CB -0.045 18.998 19.000 0.072 0.000 0.991 35 A HN 0.928 nan 8.150 nan 0.000 0.502 36 S N 1.026 116.773 115.700 0.079 0.000 2.523 36 S HA 0.266 4.735 4.470 -0.000 0.000 0.217 36 S C 0.412 175.033 174.600 0.036 0.000 0.996 36 S CA -0.046 58.188 58.200 0.056 0.000 0.921 36 S CB 0.079 63.309 63.200 0.050 0.000 0.829 36 S HN 0.778 nan 8.310 nan 0.000 0.495 37 Q N 0.611 120.430 119.800 0.032 0.000 2.416 37 Q HA 0.421 4.761 4.340 -0.000 0.000 0.281 37 Q C -1.969 174.038 176.000 0.011 0.000 1.067 37 Q CA -0.925 54.889 55.803 0.018 0.000 0.809 37 Q CB 1.512 30.259 28.738 0.016 0.000 1.418 37 Q HN 0.158 nan 8.270 nan 0.000 0.411 38 D N 1.088 121.488 120.400 0.000 0.000 2.302 38 D HA 0.553 5.192 4.640 -0.000 0.000 0.248 38 D C -0.783 175.509 176.300 -0.013 0.000 1.094 38 D CA 0.139 54.131 54.000 -0.014 0.000 0.897 38 D CB 1.136 41.925 40.800 -0.019 0.000 1.200 38 D HN 0.268 nan 8.370 nan 0.000 0.429 39 I N 0.029 120.584 120.570 -0.025 0.000 2.882 39 I HA 0.183 4.352 4.170 -0.000 0.000 0.298 39 I C -1.175 174.923 176.117 -0.032 0.000 1.462 39 I CA -0.173 61.117 61.300 -0.017 0.000 1.000 39 I CB 2.376 40.376 38.000 0.001 0.000 1.340 39 I HN 0.165 nan 8.210 nan 0.000 0.462 40 T N 6.317 120.863 114.554 -0.013 0.000 2.823 40 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 40 T C -0.564 174.161 174.700 0.041 0.000 0.998 40 T CA -0.343 61.755 62.100 -0.004 0.000 0.994 40 T CB 1.094 69.958 68.868 -0.006 0.000 0.960 40 T HN 0.246 nan 8.240 nan 0.000 0.448 41 I N 5.386 126.013 120.570 0.096 0.000 2.297 41 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 41 I C -2.219 173.967 176.117 0.116 0.000 1.033 41 I CA -3.566 57.809 61.300 0.124 0.000 1.253 41 I CB 0.410 38.526 38.000 0.193 0.000 1.396 41 I HN 0.271 nan 8.210 nan 0.000 0.476 42 P HA 0.107 nan 4.420 nan 0.000 0.271 42 P C -0.092 177.250 177.300 0.070 0.000 1.216 42 P CA -0.310 62.830 63.100 0.065 0.000 0.776 42 P CB 0.704 32.432 31.700 0.047 0.000 0.881 43 A N 4.948 127.806 122.820 0.064 0.000 2.587 43 A HA 0.085 4.405 4.320 -0.000 0.000 0.235 43 A C 1.280 178.885 177.584 0.034 0.000 1.044 43 A CA 0.393 52.464 52.037 0.056 0.000 0.754 43 A CB -0.811 18.218 19.000 0.047 0.000 0.968 43 A HN 0.703 nan 8.150 nan 0.000 0.509 44 M N -0.578 119.034 119.600 0.020 0.000 2.856 44 M HA -0.197 4.283 4.480 -0.000 0.000 0.189 44 M C 0.623 176.907 176.300 -0.026 0.000 0.612 44 M CA 1.450 56.737 55.300 -0.022 0.000 0.673 44 M CB -2.505 30.084 32.600 -0.019 0.000 2.440 44 M HN 1.189 nan 8.290 nan 0.000 0.437 45 G N -0.593 108.220 108.800 0.022 0.000 3.217 45 G HA2 0.665 4.624 3.960 -0.000 0.000 0.213 45 G HA3 0.665 4.624 3.960 -0.000 0.000 0.213 45 G C -0.932 174.049 174.900 0.136 0.000 1.294 45 G CA -0.231 44.904 45.100 0.058 0.000 0.987 45 G HN 0.276 nan 8.290 nan 0.000 0.584 46 Q N -1.302 118.579 119.800 0.136 0.000 2.397 46 Q HA 0.606 4.946 4.340 -0.000 0.000 0.275 46 Q C -0.747 175.278 176.000 0.042 0.000 1.090 46 Q CA -0.845 55.036 55.803 0.131 0.000 0.809 46 Q CB 2.192 31.052 28.738 0.204 0.000 1.362 46 Q HN 0.883 nan 8.270 nan 0.000 0.431 47 G N 2.027 110.818 108.800 -0.014 0.000 2.695 47 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 47 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 47 G C -1.407 173.465 174.900 -0.046 0.000 1.410 47 G CA -0.642 44.454 45.100 -0.007 0.000 0.844 47 G HN 0.428 nan 8.290 nan 0.000 0.478 48 M N 1.210 120.796 119.600 -0.022 0.000 2.243 48 M HA 0.399 4.879 4.480 -0.000 0.000 0.324 48 M C -0.518 175.780 176.300 -0.002 0.000 1.031 48 M CA -0.850 54.434 55.300 -0.027 0.000 0.949 48 M CB 1.428 34.017 32.600 -0.018 0.000 1.615 48 M HN 0.184 nan 8.290 nan 0.000 0.430 49 V N 2.335 122.251 119.914 0.003 0.000 2.407 49 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 49 V C 0.623 176.735 176.094 0.030 0.000 1.037 49 V CA -0.701 61.613 62.300 0.024 0.000 0.900 49 V CB 1.358 33.204 31.823 0.039 0.000 0.983 49 V HN 0.982 nan 8.190 nan 0.000 0.459 50 S N 2.747 118.466 115.700 0.033 0.000 2.586 50 S HA 0.362 4.832 4.470 -0.000 0.000 0.274 50 S C 0.870 175.503 174.600 0.056 0.000 1.281 50 S CA 0.286 58.509 58.200 0.038 0.000 1.035 50 S CB 1.555 64.772 63.200 0.029 0.000 0.962 50 S HN 1.004 nan 8.310 nan 0.000 0.512 51 T N -1.928 112.665 114.554 0.066 0.000 2.955 51 T HA 0.249 4.599 4.350 -0.000 0.000 0.251 51 T C 0.119 174.865 174.700 0.077 0.000 1.002 51 T CA 0.353 62.507 62.100 0.090 0.000 0.970 51 T CB -0.537 68.405 68.868 0.124 0.000 1.091 51 T HN 0.705 nan 8.240 nan 0.000 0.495 52 D N 1.963 122.395 120.400 0.053 0.000 2.811 52 D HA -0.140 4.500 4.640 -0.000 0.000 0.231 52 D C 0.122 176.448 176.300 0.044 0.000 1.157 52 D CA 1.089 55.111 54.000 0.037 0.000 0.716 52 D CB -1.487 39.329 40.800 0.027 0.000 1.077 52 D HN 0.796 nan 8.370 nan 0.000 0.428 53 I N -3.396 117.214 120.570 0.067 0.000 2.693 53 I HA 0.625 4.795 4.170 -0.000 0.000 0.303 53 I C -0.123 176.013 176.117 0.032 0.000 1.025 53 I CA -0.592 60.759 61.300 0.085 0.000 1.086 53 I CB 2.371 40.472 38.000 0.168 0.000 1.268 53 I HN -0.233 nan 8.210 nan 0.000 0.440 54 S N 3.649 119.351 115.700 0.002 0.000 2.634 54 S HA 0.885 5.355 4.470 -0.000 0.000 0.296 54 S C -0.906 173.694 174.600 0.000 0.000 1.104 54 S CA -0.592 57.527 58.200 -0.135 0.000 0.920 54 S CB 1.817 64.913 63.200 -0.173 0.000 1.111 54 S HN 0.726 nan 8.310 nan 0.000 0.493 55 F N -1.708 118.241 119.950 -0.002 0.000 2.703 55 F HA 0.685 5.212 4.527 -0.000 0.000 0.308 55 F C -1.063 174.742 175.800 0.007 0.000 1.126 55 F CA -0.858 57.136 58.000 -0.011 0.000 0.959 55 F CB 1.178 40.161 39.000 -0.028 0.000 1.297 55 F HN 0.336 nan 8.300 nan 0.000 0.441 56 T N 2.978 117.697 114.554 0.275 0.000 2.809 56 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 56 T C -0.114 174.699 174.700 0.189 0.000 1.015 56 T CA -0.684 61.532 62.100 0.193 0.000 0.954 56 T CB 0.974 69.897 68.868 0.092 0.000 0.950 56 T HN 0.819 nan 8.240 nan 0.000 0.450 57 V N 2.585 122.635 119.914 0.227 0.000 3.051 57 V HA 0.460 4.579 4.120 -0.000 0.000 0.306 57 V C -2.468 173.669 176.094 0.073 0.000 1.083 57 V CA -2.220 60.149 62.300 0.115 0.000 1.104 57 V CB -0.300 31.601 31.823 0.129 0.000 1.027 57 V HN 0.462 nan 8.190 nan 0.000 0.483 58 P HA 0.126 nan 4.420 nan 0.000 0.269 58 P C -0.208 177.121 177.300 0.048 0.000 1.217 58 P CA -0.144 62.977 63.100 0.035 0.000 0.783 58 P CB 0.246 31.961 31.700 0.024 0.000 0.898 59 V N 1.888 121.828 119.914 0.043 0.000 2.655 59 V HA 0.287 4.407 4.120 -0.000 0.000 0.300 59 V C 1.601 177.723 176.094 0.047 0.000 1.044 59 V CA 1.853 64.181 62.300 0.046 0.000 1.095 59 V CB -0.378 31.467 31.823 0.037 0.000 0.952 59 V HN 1.028 nan 8.190 nan 0.000 0.485 60 G N 3.395 112.229 108.800 0.057 0.000 2.141 60 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.242 60 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.242 60 G C 0.206 175.150 174.900 0.072 0.000 0.982 60 G CA 0.416 45.551 45.100 0.059 0.000 0.662 60 G HN 1.333 nan 8.290 nan 0.000 0.527 61 T N -2.147 112.458 114.554 0.086 0.000 2.865 61 T HA 0.801 5.151 4.350 -0.000 0.000 0.294 61 T C -0.526 174.279 174.700 0.174 0.000 1.119 61 T CA -0.213 61.938 62.100 0.085 0.000 1.007 61 T CB 2.650 71.527 68.868 0.015 0.000 1.225 61 T HN 1.600 nan 8.240 nan 0.000 0.515 62 Y N -1.097 119.243 120.300 0.067 0.000 2.605 62 Y HA 0.840 5.389 4.550 -0.001 0.000 0.343 62 Y C -0.175 175.789 175.900 0.107 0.000 1.036 62 Y CA -1.586 56.569 58.100 0.091 0.000 1.065 62 Y CB 0.976 39.478 38.460 0.071 0.000 1.288 62 Y HN 0.983 nan 8.280 nan 0.000 0.481 63 G N 2.221 111.071 108.800 0.083 0.000 2.320 63 G HA2 0.466 4.425 3.960 -0.000 0.000 0.300 63 G HA3 0.466 4.425 3.960 -0.000 0.000 0.300 63 G C -1.195 173.709 174.900 0.006 0.000 1.126 63 G CA -1.044 44.063 45.100 0.013 0.000 0.896 63 G HN 0.809 nan 8.290 nan 0.000 0.436 64 R N 3.203 123.593 120.500 -0.184 0.000 2.255 64 R HA 0.297 4.637 4.340 -0.000 0.000 0.326 64 R C -0.162 176.175 176.300 0.063 0.000 0.986 64 R CA -0.860 55.246 56.100 0.011 0.000 0.847 64 R CB 0.625 30.897 30.300 -0.047 0.000 1.111 64 R HN 0.271 nan 8.270 nan 0.000 0.452 65 I N 4.419 125.064 120.570 0.125 0.000 2.347 65 I HA 0.201 4.371 4.170 -0.000 0.000 0.294 65 I C 0.382 176.539 176.117 0.066 0.000 1.090 65 I CA 0.161 61.521 61.300 0.099 0.000 1.314 65 I CB 0.186 38.253 38.000 0.112 0.000 1.423 65 I HN 0.646 nan 8.210 nan 0.000 0.503 66 A N 10.080 132.924 122.820 0.041 0.000 2.354 66 A HA 0.902 5.222 4.320 -0.000 0.000 0.321 66 A C -2.556 175.034 177.584 0.010 0.000 1.125 66 A CA -1.541 50.513 52.037 0.028 0.000 0.799 66 A CB 1.435 20.444 19.000 0.015 0.000 1.293 66 A HN 0.437 nan 8.150 nan 0.000 0.452 67 P HA 0.181 nan 4.420 nan 0.000 0.275 67 P C -0.803 176.481 177.300 -0.027 0.000 1.227 67 P CA -0.096 62.996 63.100 -0.012 0.000 0.781 67 P CB 0.484 32.177 31.700 -0.012 0.000 0.906 68 R N 1.746 122.223 120.500 -0.037 0.000 2.489 68 R HA 0.125 4.465 4.340 -0.000 0.000 0.287 68 R C 1.436 177.706 176.300 -0.050 0.000 1.053 68 R CA -0.139 55.934 56.100 -0.045 0.000 1.036 68 R CB -0.172 30.100 30.300 -0.047 0.000 0.966 68 R HN 0.482 nan 8.270 nan 0.000 0.432 69 S N 2.152 117.825 115.700 -0.044 0.000 2.387 69 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 69 S C 1.956 176.527 174.600 -0.049 0.000 1.026 69 S CA 1.330 59.504 58.200 -0.044 0.000 0.972 69 S CB -0.022 63.156 63.200 -0.037 0.000 0.814 69 S HN 0.911 nan 8.310 nan 0.000 0.477 70 G N 1.506 110.281 108.800 -0.043 0.000 2.422 70 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 70 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 70 G C 1.279 176.145 174.900 -0.057 0.000 1.140 70 G CA 0.370 45.448 45.100 -0.036 0.000 0.775 70 G HN 0.425 nan 8.290 nan 0.000 0.545 71 L N 0.431 121.603 121.223 -0.085 0.000 2.179 71 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 71 L C 3.352 180.106 176.870 -0.193 0.000 1.096 71 L CA 0.650 55.385 54.840 -0.175 0.000 0.779 71 L CB -0.428 41.493 42.059 -0.230 0.000 0.922 71 L HN 0.287 nan 8.230 nan 0.000 0.443 72 A N 0.313 123.057 122.820 -0.127 0.000 1.851 72 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 72 A C 2.314 179.843 177.584 -0.092 0.000 1.195 72 A CA 2.175 54.148 52.037 -0.106 0.000 0.622 72 A CB -0.919 18.030 19.000 -0.084 0.000 0.831 72 A HN 0.172 nan 8.150 nan 0.000 0.444 73 V N -0.160 119.711 119.914 -0.072 0.000 2.453 73 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 73 V C 2.232 178.299 176.094 -0.045 0.000 1.048 73 V CA 2.313 64.582 62.300 -0.052 0.000 1.049 73 V CB -0.566 31.233 31.823 -0.039 0.000 0.672 73 V HN 0.577 nan 8.190 nan 0.000 0.457 74 K N -0.345 120.024 120.400 -0.051 0.000 2.354 74 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 74 K C 0.910 177.488 176.600 -0.037 0.000 1.045 74 K CA 0.374 56.644 56.287 -0.028 0.000 1.026 74 K CB 0.231 32.727 32.500 -0.007 0.000 0.866 74 K HN 0.413 nan 8.250 nan 0.000 0.530 75 N N -0.252 118.386 118.700 -0.103 0.000 2.118 75 N HA 0.043 4.782 4.740 -0.000 0.000 0.226 75 N C 0.456 175.878 175.510 -0.146 0.000 1.305 75 N CA 0.644 53.604 53.050 -0.150 0.000 0.890 75 N CB 1.911 40.159 38.487 -0.399 0.000 1.118 75 N HN 0.245 nan 8.380 nan 0.000 0.511 76 G N 1.640 110.379 108.800 -0.101 0.000 2.160 76 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 76 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 76 G C -0.001 174.893 174.900 -0.011 0.000 1.008 76 G CA -0.108 44.971 45.100 -0.034 0.000 0.724 76 G HN 0.208 nan 8.290 nan 0.000 0.514 77 I N 0.066 120.562 120.570 -0.124 0.000 2.472 77 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 77 I C 0.436 176.544 176.117 -0.016 0.000 1.016 77 I CA -0.243 60.994 61.300 -0.105 0.000 1.348 77 I CB 1.463 39.262 38.000 -0.335 0.000 1.417 77 I HN 0.394 nan 8.210 nan 0.000 0.521 78 Q N 3.913 123.771 119.800 0.096 0.000 2.345 78 Q HA 0.425 4.764 4.340 -0.000 0.000 0.275 78 Q C -0.815 175.260 176.000 0.124 0.000 1.063 78 Q CA -0.671 55.211 55.803 0.132 0.000 0.819 78 Q CB 1.889 30.780 28.738 0.256 0.000 1.356 78 Q HN 0.790 nan 8.270 nan 0.000 0.418 79 T N 0.075 114.674 114.554 0.076 0.000 2.904 79 T HA 0.815 5.164 4.350 -0.000 0.000 0.290 79 T C 0.451 175.184 174.700 0.056 0.000 1.018 79 T CA -0.121 61.983 62.100 0.006 0.000 1.075 79 T CB 1.270 70.145 68.868 0.012 0.000 0.986 79 T HN 0.679 nan 8.240 nan 0.000 0.523 80 G N -0.650 108.071 108.800 -0.131 0.000 2.644 80 G HA2 0.702 4.662 3.960 -0.000 0.000 0.307 80 G HA3 0.702 4.662 3.960 -0.000 0.000 0.307 80 G C 0.428 175.333 174.900 0.008 0.000 1.250 80 G CA -0.343 44.746 45.100 -0.018 0.000 0.996 80 G HN 1.452 nan 8.290 nan 0.000 0.489 81 A N -0.718 122.147 122.820 0.075 0.000 5.251 81 A HA 0.226 4.546 4.320 -0.000 0.000 0.334 81 A C 2.380 179.990 177.584 0.043 0.000 1.764 81 A CA 3.683 55.742 52.037 0.037 0.000 0.708 81 A CB -1.401 17.591 19.000 -0.013 0.000 1.420 81 A HN 2.944 nan 8.150 nan 0.000 0.394 82 G N -4.245 104.574 108.800 0.030 0.000 2.195 82 G HA2 0.105 4.065 3.960 -0.000 0.000 0.224 82 G HA3 0.105 4.065 3.960 -0.000 0.000 0.224 82 G C 0.376 175.366 174.900 0.149 0.000 0.990 82 G CA 0.684 45.834 45.100 0.082 0.000 0.639 82 G HN 1.965 nan 8.290 nan 0.000 0.514 83 V N 2.466 122.435 119.914 0.091 0.000 2.322 83 V HA 0.451 4.571 4.120 -0.000 0.000 0.258 83 V C 0.679 176.830 176.094 0.095 0.000 1.074 83 V CA -0.502 61.874 62.300 0.128 0.000 0.909 83 V CB 1.327 33.094 31.823 -0.092 0.000 1.090 83 V HN 0.327 nan 8.190 nan 0.000 0.486 84 V N 4.611 124.677 119.914 0.253 0.000 2.372 84 V HA 0.214 4.334 4.120 -0.000 0.000 0.261 84 V C 0.510 176.745 176.094 0.235 0.000 1.055 84 V CA -0.699 61.695 62.300 0.157 0.000 0.930 84 V CB 0.369 32.313 31.823 0.202 0.000 1.031 84 V HN 0.730 nan 8.190 nan 0.000 0.479 85 D N 3.652 124.120 120.400 0.113 0.000 2.443 85 D HA 0.010 4.650 4.640 -0.000 0.000 0.239 85 D C 1.209 177.620 176.300 0.186 0.000 1.136 85 D CA -0.030 54.055 54.000 0.143 0.000 0.879 85 D CB 1.382 42.230 40.800 0.080 0.000 1.195 85 D HN 0.467 nan 8.370 nan 0.000 0.443 86 R N 1.493 122.096 120.500 0.172 0.000 2.127 86 R HA -0.177 4.162 4.340 -0.000 0.000 0.238 86 R C 1.055 177.427 176.300 0.120 0.000 1.134 86 R CA 1.625 57.817 56.100 0.153 0.000 0.975 86 R CB 0.106 30.480 30.300 0.122 0.000 0.865 86 R HN 0.467 nan 8.270 nan 0.000 0.447 87 D N -1.188 119.277 120.400 0.109 0.000 2.340 87 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 87 D C -0.217 176.138 176.300 0.093 0.000 1.039 87 D CA -0.136 53.911 54.000 0.079 0.000 0.866 87 D CB -0.492 40.345 40.800 0.063 0.000 0.913 87 D HN 0.202 nan 8.370 nan 0.000 0.523 88 Y N 2.037 122.321 120.300 -0.027 0.000 2.436 88 Y HA 0.295 4.845 4.550 -0.000 0.000 0.336 88 Y C 1.198 177.036 175.900 -0.103 0.000 1.049 88 Y CA 0.016 58.074 58.100 -0.069 0.000 1.294 88 Y CB 1.138 39.540 38.460 -0.097 0.000 1.179 88 Y HN -0.032 nan 8.280 nan 0.000 0.520 89 T N 1.219 115.361 114.554 -0.686 0.000 3.040 89 T HA 0.379 4.728 4.350 -0.000 0.000 0.266 89 T C 0.777 175.055 174.700 -0.704 0.000 1.005 89 T CA 0.105 61.875 62.100 -0.550 0.000 0.906 89 T CB -0.273 68.434 68.868 -0.269 0.000 1.082 89 T HN 0.718 nan 8.240 nan 0.000 0.531 90 G N 0.754 108.769 108.800 -1.308 0.000 2.621 90 G HA2 0.417 4.377 3.960 -0.000 0.000 0.271 90 G HA3 0.417 4.377 3.960 -0.000 0.000 0.271 90 G C -0.551 174.093 174.900 -0.427 0.000 1.236 90 G CA -0.729 43.937 45.100 -0.723 0.000 0.958 90 G HN 0.503 nan 8.290 nan 0.000 0.512 91 E N -0.972 119.156 120.200 -0.119 0.000 2.414 91 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 91 E C -0.370 176.300 176.600 0.116 0.000 1.000 91 E CA -0.364 56.027 56.400 -0.016 0.000 0.914 91 E CB 0.670 30.375 29.700 0.009 0.000 0.948 91 E HN 0.033 nan 8.360 nan 0.000 0.444 92 V N 6.543 126.499 119.914 0.071 0.000 2.356 92 V HA 0.093 4.212 4.120 -0.000 0.000 0.258 92 V C 0.213 176.354 176.094 0.078 0.000 1.065 92 V CA 0.026 62.376 62.300 0.083 0.000 0.935 92 V CB 0.239 32.051 31.823 -0.018 0.000 1.061 92 V HN 0.575 nan 8.190 nan 0.000 0.484 93 K N 3.363 123.798 120.400 0.058 0.000 2.118 93 K HA 0.597 4.917 4.320 -0.000 0.000 0.267 93 K C -0.691 175.922 176.600 0.021 0.000 0.991 93 K CA -0.725 55.585 56.287 0.038 0.000 0.916 93 K CB 2.083 34.598 32.500 0.024 0.000 1.041 93 K HN 0.390 nan 8.250 nan 0.000 0.455 94 V N 2.940 122.865 119.914 0.018 0.000 2.406 94 V HA 0.081 4.201 4.120 -0.000 0.000 0.272 94 V C 0.106 176.163 176.094 -0.061 0.000 1.043 94 V CA -0.957 61.339 62.300 -0.007 0.000 0.915 94 V CB 1.115 32.946 31.823 0.014 0.000 0.988 94 V HN 0.449 nan 8.190 nan 0.000 0.466 95 V N 7.287 127.130 119.914 -0.118 0.000 2.479 95 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 95 V C 0.117 175.994 176.094 -0.361 0.000 1.031 95 V CA 0.167 62.310 62.300 -0.262 0.000 1.038 95 V CB 0.304 31.936 31.823 -0.319 0.000 0.981 95 V HN 0.608 nan 8.190 nan 0.000 0.478 96 L N 5.871 126.875 121.223 -0.365 0.000 2.365 96 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 96 L C -0.711 175.940 176.870 -0.365 0.000 1.000 96 L CA -0.295 54.367 54.840 -0.295 0.000 0.819 96 L CB 1.901 43.920 42.059 -0.066 0.000 1.284 96 L HN 0.442 nan 8.230 nan 0.000 0.418 97 F N 1.386 121.362 119.950 0.043 0.000 2.443 97 F HA 0.371 4.898 4.527 -0.001 0.000 0.335 97 F C 0.408 176.232 175.800 0.040 0.000 1.104 97 F CA -0.678 57.331 58.000 0.014 0.000 1.013 97 F CB 1.611 40.621 39.000 0.016 0.000 1.136 97 F HN 0.413 nan 8.300 nan 0.000 0.470 98 N N 2.093 120.895 118.700 0.170 0.000 2.511 98 N HA 0.154 4.894 4.740 -0.000 0.000 0.249 98 N C 0.108 175.660 175.510 0.071 0.000 0.971 98 N CA -0.328 52.792 53.050 0.117 0.000 0.938 98 N CB 0.296 38.842 38.487 0.098 0.000 1.131 98 N HN 0.617 nan 8.380 nan 0.000 0.505 99 H N 0.319 119.408 119.070 0.033 0.000 2.539 99 H HA 0.059 4.615 4.556 -0.000 0.000 0.267 99 H C 0.679 176.013 175.328 0.009 0.000 0.982 99 H CA 0.076 56.134 56.048 0.017 0.000 1.146 99 H CB 0.603 30.367 29.762 0.003 0.000 1.382 99 H HN 0.574 nan 8.280 nan 0.000 0.577 100 S N 0.410 116.174 115.700 0.107 0.000 2.671 100 S HA 0.076 4.545 4.470 -0.000 0.000 0.272 100 S C 0.976 175.609 174.600 0.055 0.000 1.174 100 S CA -0.719 57.522 58.200 0.068 0.000 1.004 100 S CB 1.364 64.595 63.200 0.052 0.000 1.077 100 S HN 0.123 nan 8.310 nan 0.000 0.553 101 Q N -0.060 119.767 119.800 0.046 0.000 2.212 101 Q HA 0.344 4.684 4.340 -0.000 0.000 0.213 101 Q C -0.531 175.496 176.000 0.046 0.000 0.874 101 Q CA 0.201 56.028 55.803 0.039 0.000 0.965 101 Q CB -0.072 28.684 28.738 0.031 0.000 1.074 101 Q HN 0.508 nan 8.270 nan 0.000 0.473 102 R N 0.705 121.241 120.500 0.061 0.000 2.532 102 R HA 0.249 4.589 4.340 -0.000 0.000 0.297 102 R C -1.054 175.308 176.300 0.103 0.000 0.984 102 R CA -0.601 55.544 56.100 0.075 0.000 0.884 102 R CB 1.452 31.802 30.300 0.084 0.000 1.182 102 R HN -0.000 nan 8.270 nan 0.000 0.442 103 D N 2.278 122.734 120.400 0.094 0.000 2.443 103 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 103 D C -0.673 175.735 176.300 0.179 0.000 1.136 103 D CA 0.547 54.615 54.000 0.114 0.000 0.879 103 D CB 0.597 41.437 40.800 0.067 0.000 1.195 103 D HN 0.296 nan 8.370 nan 0.000 0.443 104 F N 1.187 121.149 119.950 0.021 0.000 2.361 104 F HA 0.455 4.982 4.527 -0.000 0.000 0.364 104 F C -0.216 175.593 175.800 0.015 0.000 1.117 104 F CA -0.834 57.178 58.000 0.019 0.000 1.071 104 F CB 0.761 39.775 39.000 0.023 0.000 1.188 104 F HN 0.310 nan 8.300 nan 0.000 0.464 105 A N 7.692 130.259 122.820 -0.423 0.000 2.328 105 A HA 0.670 4.990 4.320 -0.000 0.000 0.284 105 A C -0.728 176.516 177.584 -0.566 0.000 1.160 105 A CA -0.472 51.355 52.037 -0.351 0.000 0.818 105 A CB 0.345 19.223 19.000 -0.204 0.000 1.087 105 A HN 0.805 nan 8.150 nan 0.000 0.504 106 I N 2.583 122.951 120.570 -0.338 0.000 2.465 106 I HA 0.355 4.524 4.170 -0.000 0.000 0.291 106 I C -0.446 175.594 176.117 -0.129 0.000 1.014 106 I CA -0.848 60.290 61.300 -0.270 0.000 1.093 106 I CB 2.115 40.022 38.000 -0.155 0.000 1.267 106 I HN 0.486 nan 8.210 nan 0.000 0.431 107 K N 4.894 125.239 120.400 -0.093 0.000 2.208 107 K HA 0.365 4.685 4.320 -0.000 0.000 0.247 107 K C -0.422 176.177 176.600 -0.002 0.000 0.953 107 K CA -0.994 55.268 56.287 -0.042 0.000 0.837 107 K CB 1.633 34.111 32.500 -0.037 0.000 1.131 107 K HN 0.432 nan 8.250 nan 0.000 0.431 108 K N 0.528 120.934 120.400 0.009 0.000 2.530 108 K HA -0.090 4.230 4.320 -0.000 0.000 0.280 108 K C 0.603 177.235 176.600 0.053 0.000 1.004 108 K CA 1.773 58.080 56.287 0.032 0.000 1.071 108 K CB -0.181 32.331 32.500 0.020 0.000 0.876 108 K HN 0.790 nan 8.250 nan 0.000 0.487 109 G N 3.313 112.174 108.800 0.102 0.000 2.213 109 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 109 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 109 G C -0.376 174.665 174.900 0.235 0.000 0.991 109 G CA 0.195 45.389 45.100 0.157 0.000 0.629 109 G HN 0.716 nan 8.290 nan 0.000 0.517 110 D N 0.824 121.307 120.400 0.138 0.000 2.345 110 D HA 0.461 5.100 4.640 -0.000 0.000 0.247 110 D C 0.952 177.281 176.300 0.049 0.000 1.108 110 D CA -0.106 53.948 54.000 0.089 0.000 0.894 110 D CB 0.570 41.385 40.800 0.025 0.000 1.203 110 D HN 0.333 nan 8.370 nan 0.000 0.430 111 R N 0.894 121.356 120.500 -0.063 0.000 2.298 111 R HA 0.221 4.561 4.340 -0.000 0.000 0.310 111 R C 0.900 177.165 176.300 -0.057 0.000 1.068 111 R CA -0.272 55.684 56.100 -0.241 0.000 0.957 111 R CB 0.858 30.965 30.300 -0.322 0.000 1.003 111 R HN 0.314 nan 8.270 nan 0.000 0.454 112 V N -1.094 118.794 119.914 -0.044 0.000 3.485 112 V HA 0.578 4.698 4.120 -0.000 0.000 0.280 112 V C 0.252 176.356 176.094 0.016 0.000 1.495 112 V CA 0.434 62.764 62.300 0.051 0.000 1.018 112 V CB 0.431 32.307 31.823 0.088 0.000 0.818 112 V HN 0.701 nan 8.190 nan 0.000 0.436 113 A N 0.831 123.637 122.820 -0.023 0.000 2.540 113 A HA 0.778 5.098 4.320 -0.000 0.000 0.291 113 A C -1.480 176.087 177.584 -0.029 0.000 1.083 113 A CA -0.321 51.708 52.037 -0.013 0.000 0.650 113 A CB 1.279 20.289 19.000 0.016 0.000 1.292 113 A HN 0.643 nan 8.150 nan 0.000 0.435 114 Q N -0.162 119.632 119.800 -0.010 0.000 2.413 114 Q HA 0.779 5.118 4.340 -0.000 0.000 0.276 114 Q C -1.666 174.348 176.000 0.024 0.000 1.099 114 Q CA -0.895 54.906 55.803 -0.003 0.000 0.814 114 Q CB 2.062 30.785 28.738 -0.026 0.000 1.379 114 Q HN 0.945 nan 8.270 nan 0.000 0.436 115 L N 2.653 123.905 121.223 0.049 0.000 2.287 115 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 115 L C -1.537 175.371 176.870 0.064 0.000 1.022 115 L CA -0.509 54.351 54.840 0.034 0.000 0.814 115 L CB 1.087 43.109 42.059 -0.061 0.000 1.217 115 L HN 0.737 nan 8.230 nan 0.000 0.420 116 I N 5.952 126.514 120.570 -0.013 0.000 2.404 116 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 116 I C -0.445 175.607 176.117 -0.108 0.000 0.992 116 I CA -0.628 60.645 61.300 -0.046 0.000 1.149 116 I CB 1.696 39.653 38.000 -0.071 0.000 1.315 116 I HN 0.478 nan 8.210 nan 0.000 0.446 117 L N 6.449 127.637 121.223 -0.058 0.000 2.387 117 L HA 0.237 4.577 4.340 -0.000 0.000 0.267 117 L C 0.174 176.962 176.870 -0.136 0.000 1.197 117 L CA -0.351 54.431 54.840 -0.098 0.000 1.070 117 L CB -0.500 41.555 42.059 -0.006 0.000 1.349 117 L HN 0.491 nan 8.230 nan 0.000 0.422 118 E N 3.400 123.427 120.200 -0.288 0.000 2.324 118 E HA 0.140 4.489 4.350 -0.000 0.000 0.271 118 E C -0.214 176.327 176.600 -0.099 0.000 1.028 118 E CA -0.026 56.231 56.400 -0.237 0.000 0.890 118 E CB 1.098 30.516 29.700 -0.470 0.000 1.004 118 E HN 0.368 nan 8.360 nan 0.000 0.431 119 K N 3.158 123.551 120.400 -0.011 0.000 2.218 119 K HA 0.461 4.780 4.320 -0.000 0.000 0.276 119 K C 0.490 177.142 176.600 0.087 0.000 1.022 119 K CA -0.231 56.078 56.287 0.037 0.000 0.946 119 K CB 0.731 33.247 32.500 0.026 0.000 1.000 119 K HN 0.477 nan 8.250 nan 0.000 0.468 120 I N -2.391 118.243 120.570 0.107 0.000 3.102 120 I HA 0.366 4.535 4.170 -0.000 0.000 0.310 120 I C -0.834 175.331 176.117 0.080 0.000 1.246 120 I CA -1.420 59.953 61.300 0.122 0.000 0.979 120 I CB 1.823 39.941 38.000 0.197 0.000 1.267 120 I HN 0.094 nan 8.210 nan 0.000 0.451 121 V N 3.392 123.343 119.914 0.060 0.000 2.368 121 V HA 0.151 4.271 4.120 -0.000 0.000 0.266 121 V C 0.137 176.256 176.094 0.042 0.000 1.045 121 V CA 0.008 62.334 62.300 0.043 0.000 0.899 121 V CB 0.551 32.393 31.823 0.031 0.000 1.006 121 V HN 0.930 nan 8.190 nan 0.000 0.470 122 D N 2.750 123.177 120.400 0.044 0.000 2.369 122 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 122 D C 0.591 176.909 176.300 0.029 0.000 1.077 122 D CA 0.052 54.076 54.000 0.040 0.000 0.842 122 D CB 0.311 41.144 40.800 0.054 0.000 0.947 122 D HN 0.634 nan 8.370 nan 0.000 0.509 123 D N 0.069 120.484 120.400 0.025 0.000 2.720 123 D HA 0.264 4.903 4.640 -0.000 0.000 0.285 123 D C 0.099 176.408 176.300 0.015 0.000 1.359 123 D CA -0.697 53.315 54.000 0.019 0.000 0.818 123 D CB -0.207 40.605 40.800 0.020 0.000 1.108 123 D HN 0.137 nan 8.370 nan 0.000 0.474 124 A N 0.397 123.226 122.820 0.014 0.000 2.445 124 A HA 0.298 4.617 4.320 -0.000 0.000 0.242 124 A C 0.433 178.022 177.584 0.008 0.000 1.075 124 A CA -0.190 51.853 52.037 0.011 0.000 0.777 124 A CB 0.587 19.593 19.000 0.010 0.000 1.013 124 A HN 0.166 nan 8.150 nan 0.000 0.493 125 Q N 1.327 121.132 119.800 0.007 0.000 2.278 125 Q HA 0.321 4.660 4.340 -0.000 0.000 0.257 125 Q C -0.185 175.817 176.000 0.004 0.000 0.928 125 Q CA -0.160 55.647 55.803 0.006 0.000 0.932 125 Q CB 1.179 29.920 28.738 0.006 0.000 1.221 125 Q HN 0.690 nan 8.270 nan 0.000 0.434 126 I N 2.675 123.247 120.570 0.003 0.000 2.710 126 I HA -0.022 4.147 4.170 -0.000 0.000 0.286 126 I C -0.005 176.114 176.117 0.002 0.000 1.181 126 I CA 0.263 61.564 61.300 0.002 0.000 1.430 126 I CB 0.452 38.452 38.000 0.001 0.000 1.367 126 I HN 0.145 nan 8.210 nan 0.000 0.577 127 V N 7.593 127.508 119.914 0.002 0.000 2.525 127 V HA 0.239 4.359 4.120 -0.000 0.000 0.299 127 V C -0.069 176.025 176.094 0.001 0.000 1.034 127 V CA -0.658 61.643 62.300 0.002 0.000 0.863 127 V CB 2.110 33.935 31.823 0.002 0.000 0.999 127 V HN 0.375 nan 8.190 nan 0.000 0.423 128 V N 6.360 126.274 119.914 0.001 0.000 2.461 128 V HA 0.529 4.648 4.120 -0.000 0.000 0.275 128 V C 0.115 176.209 176.094 0.001 0.000 1.047 128 V CA -0.174 62.127 62.300 0.000 0.000 0.955 128 V CB 1.546 33.369 31.823 0.000 0.000 0.988 128 V HN 0.742 nan 8.190 nan 0.000 0.471 129 V N 1.313 121.227 119.914 0.000 0.000 3.074 129 V HA 0.610 4.729 4.120 -0.000 0.000 0.314 129 V C 0.640 176.734 176.094 0.000 0.000 1.117 129 V CA -0.581 61.719 62.300 0.001 0.000 1.014 129 V CB 2.125 33.948 31.823 0.001 0.000 1.057 129 V HN 0.600 nan 8.190 nan 0.000 0.438 130 D N 1.085 121.485 120.400 0.000 0.000 2.123 130 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 130 D C 0.848 177.148 176.300 0.000 0.000 0.976 130 D CA 1.927 55.927 54.000 0.000 0.000 0.831 130 D CB 0.639 41.439 40.800 0.000 0.000 0.974 130 D HN 0.987 nan 8.370 nan 0.000 0.469 131 S N -1.500 114.200 115.700 0.000 0.000 2.550 131 S HA 0.325 4.794 4.470 -0.000 0.000 0.270 131 S C 0.638 175.238 174.600 0.000 0.000 1.145 131 S CA -0.811 57.389 58.200 0.000 0.000 0.852 131 S CB 0.924 64.124 63.200 0.000 0.000 1.119 131 S HN 0.024 nan 8.310 nan 0.000 0.465 132 L N 0.647 121.870 121.223 0.000 0.000 2.240 132 L HA 0.171 4.510 4.340 -0.000 0.000 0.211 132 L C 0.891 177.762 176.870 0.001 0.000 1.106 132 L CA 0.749 55.590 54.840 0.001 0.000 0.793 132 L CB -0.476 41.583 42.059 0.001 0.000 0.927 132 L HN 0.688 nan 8.230 nan 0.000 0.446 133 E N 0.000 120.200 120.200 0.001 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.400 56.400 0.001 0.000 0.976 133 E CB 0.000 29.700 29.700 0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440